7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C16H16FNO2S — CID 44573230

IUPAC7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C16H16FNO2S/c17-14-2-1-3-15(11-14)21(19,20)16-5-4-12-6-8-18-9-7-13(12)10-16/h1-5,10-11,18H,6-9H2
InChIKeyBOAOVVFZDJYTIC-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.35
Rot. Bonds2

About 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 44573230) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID44573230
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C16H16FNO2S/c17-14-2-1-3-15(11-14)21(19,20)16-5-4-12-6-8-18-9-7-13(12)10-16/h1-5,10-11,18H,6-9H2
InChIKeyBOAOVVFZDJYTIC-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylmethanamine
CID 11515192
[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889893
7-(phenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 42601405
N,N-dimethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573156
3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid
CID 46889352
N-propyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573216
N-benzyl-N-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573219
7-(piperidin-1-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573222
7-(2-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573229
7-(4-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573231
7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882672
7-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882713

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 44573230) is 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is BOAOVVFZDJYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-14-2-1-3-15(11-14)21(19,20)16-5-4-12-6-8-18-9-7-13(12)10-16/h1-5,10-11,18H,6-9H2.
What are the key properties of 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 305.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 44573230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).